ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate

C27H40N4O7 — CID 18051906

IUPACethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C27H40N4O7/c1-6-37-22(33)13-14-29-24(34)23(18-10-7-9-17(2)15-18)31(19-11-8-12-19)25(35)20(16-21(28)32)30-26(36)38-27(3,4)5/h7,9-10,15,19-20,23H,6,8,11-14,16H2,1-5H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyKHCXFLMWKJUNCS-UHFFFAOYSA-N
MW532.64 g/mol
LogP2.26
Rot. Bonds12

About ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18051906) has the molecular formula C27H40N4O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
PubChem CID18051906
Molecular FormulaC27H40N4O7
Molecular Weight532.64 g/mol
Exact Mass532.29
IUPAC Nameethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C27H40N4O7/c1-6-37-22(33)13-14-29-24(34)23(18-10-7-9-17(2)15-18)31(19-11-8-12-19)25(35)20(16-21(28)32)30-26(36)38-27(3,4)5/h7,9-10,15,19-20,23H,6,8,11-14,16H2,1-5H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyKHCXFLMWKJUNCS-UHFFFAOYSA-N
XLogP2.26
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18069006
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18053046
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18052311
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18050481
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18062181
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051985
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18010896
ethyl 3-[[2-[cyclopropyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18045186
ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18012186
ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18046401
ethyl 3-[[2-[cyclobutyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate
CID 18034956
tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052023

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (CID 18051906) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The InChIKey is KHCXFLMWKJUNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O7/c1-6-37-22(33)13-14-29-24(34)23(18-10-7-9-17(2)15-18)31(19-11-8-12-19)25(35)20(16-21(28)32)30-26(36)38-27(3,4)5/h7,9-10,15,19-20,23H,6,8,11-14,16H2,1-5H3,(H2,28,32)(H,29,34)(H,30,36).
What are the key properties of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 532.64 g/mol, XLogP of 2.26, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18051906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).